P218

Ligand id: 9740

Name: P218

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 133.58
Molecular weight 360.18
XLogP 2.11
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid
Comments
P218 is an antimalarial drug candidate that was selected from a structure-informed drug discovery process to develop inhibitors of the clinically validated target P. falciparum dihydrofolate reductase (PfDHFR) [2].
The compound is example 8 from patent WO2009048957 [1].

Potential Target/Mechanism Of Action: P218 potentially inhibits both wild-type and clinically relevant mutated forms of PfDHFR.
Database Links
GtoPdb PubChem SID 374883828
PubChem CID 66563688
RCSB PDB Ligand MMV
Search Google for chemical match using the InChIKey VDGXZSSDCDPCRF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VDGXZSSDCDPCRF
Search UniChem for chemical match using the InChIKey VDGXZSSDCDPCRF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VDGXZSSDCDPCRF